Information card for entry 4307816

Structure parameters

• Formula: C36 H36 Cu N3 O4.5
• Calculated formula: C36 H35 Cu N3 O4.5
• SMILES: [Cu]12(Oc3c(O1)cc(N(=O)=O)cc3)[N](CC[N]2(Cc1ccccc1)Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.O
• Title of publication: New Functional Model Complexes of Intradiol-Cleaving Catechol Dioxygenases: Properties and Reactivity of CuII(L)(O2Ncat)
• Authors of publication: József Kaizer; Zoltán Zsigmond; Ildikó Ganszky; Gábor Speier; Michel Giorgi; Marius Réglier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4660 - 4666
• a: 35.118 ± 0.004 Å
• b: 10.999 ± 0.002 Å
• c: 18.437 ± 0.003 Å
• α: 90°
• β: 114.89 ± 0.01°
• γ: 90°
• Cell volume: 6460.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1921
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No